Unveiling the hydrophilic nature of SDS surfactant through molecular simulations: Exploring the influence of charge distribution on interfacial properties in the vacuum/SDS/water system

dc.creatorParra, José G.
dc.creatorIza, Peter
dc.creatorDominguez, Hector
dc.creatorSchott, Eduardo
dc.creatorZarate, Ximena
dc.date2024-06-19T04:42:06Z
dc.date2024-06-19T04:42:06Z
dc.date2024
dc.date.accessioned2024-07-17T21:09:10Z
dc.date.available2024-07-17T21:09:10Z
dc.identifier10.1016/j.molliq.2024.124692
dc.identifier01677322
dc.identifierhttps://hdl.handle.net/20.500.12728/11327
dc.identifier.urihttps://repositorioslatinoamericanos.uchile.cl/handle/2250/9508537
dc.descriptionThe hydrophilicity of SDS surfactant was evaluated using different charge distributions derived from atomic charges obtained by quantum mechanical calculations. The atomic charges were determined using the Hirshfeld, CM5, CHELPG, and Merz-Kollman methods. The results indicate that the correct charge distribution in the hydrophilic group has an impact on the description of the surfactant hydrophilicity, which allows us to obtain a good estimation of the interfacial properties of the vacuum/SDS/water system. Two models of charge distribution based on the point charge model were proposed for SDS surfactant, using atomic charges computed through Quantum Mechanical calculations. The charge distributions derived from CM5, Merz-Kollman, and CHELPG atomic charges consistently predict the interfacial properties such as: area occupied per molecule, interfacial thicknesses, and radial distribution functions. Using Molecular Dynamics simulations, the ability of the charge distributions combined with nonbonded parameters of the GROMOS53A6 force field to predict the interfacial properties has the following order: CM5 > Merz-Kollman ≈ CHELPG > Hirshfeld. In contrast, the charge distributions overestimated the reduction of the interfacial tension of the vacuum/SDS/water system. Interfacial properties such as interfacial tension, area occupied per SDS molecule, and molecular interaction between the hydrophilic headgroup and water molecules were evaluated. Simulations demonstrated that the high interfacial activity of the SDS surfactant is associated with the high negative charge distribution defined for the hydrophilic headgroup of the surfactant, which enhances the ability to attract water molecules and the solvation of the hydrophilic region. © 2024 Elsevier B.V.
dc.descriptionMinistry of Economy, Development and Tourism-Chile grant Nuclei on Catalytic Processes towards Sustainable Chemistry; Fondo Nacional de Desarrollo Científico y Tecnológico, FONDECYT, (1231194, 1201880); North Carolina State University, NCSU, (SCR_022168); Anillos de Ciencia y Tecnologia, (ACT210057); China Scholarship Council, CSC, (NCN2021_090, ANID/FONDAP/15110019)
dc.formatapplication/pdf
dc.languageen
dc.publisherElsevier B.V.
dc.subjectCharge distribution
dc.subjectHydrophilicity
dc.subjectInterfacial properties
dc.subjectMolecular Dynamics
dc.subjectQM calculations
dc.subjectSurfactants
dc.titleUnveiling the hydrophilic nature of SDS surfactant through molecular simulations: Exploring the influence of charge distribution on interfacial properties in the vacuum/SDS/water system
dc.typeArticle


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